(2S)-4-methyl-N-(oxolan-2-ylmethyl)-2-[2-({3,4,8,8-tetramethyl-2-oxo-2H,8H,9H,10H-pyrano[2,3-h]chromen-5-yl}oxy)acetamido]pentanamide

• ChemBase ID: 217093
• Molecular Formular: C29H40N2O7
• Molecular Mass: 528.6371
• Monoisotopic Mass: 528.28355163
• SMILES: c12c(oc(=O)c(c1C)C)c1c(cc2OCC(=O)N[C@H](C(=O)NCC2OCCC2)CC(C)C)OC(CC1)(C)C
• Canonical SMILES: CC(C[C@@H](C(=O)NCC1CCCO1)NC(=O)COc1cc2OC(C)(C)CCc2c2c1c(C)c(c(=O)o2)C)C
• InChI: InChI=1S/C29H40N2O7/c1-16(2)12-21(27(33)30-14-19-8-7-11-35-19)31-24(32)15-36-23-13-22-20(9-10-29(5,6)38-22)26-25(23)17(3)18(4)28(34)37-26/h13,16,19,21H,7-12,14-15H2,1-6H3,(H,30,33)(H,31,32)/t19?,21-/m0/s1
• InChIKey: VTQSQODRLZIUIF-QWAKEFERSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-4-methyl-N-(oxolan-2-ylmethyl)-2-[2-({3,4,8,8-tetramethyl-2-oxo-2H,8H,9H,10H-pyrano[2,3-h]chromen-5-yl}oxy)acetamido]pentanamide
• IUPAC Traditional name: (2S)-4-methyl-N-(oxolan-2-ylmethyl)-2-[2-({3,4,8,8-tetramethyl-2-oxo-9H,10H-pyrano[2,3-h]chromen-5-yl}oxy)acetamido]pentanamide

Database IDs

• PubChem SID: 164273003
• PubChem CID: 16407221

CALCULATED PROPERTIES

• Acid pKa: 12.141603
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 3.375468
• LogD (pH = 7.4): 3.375461
• Log P: 3.375468
• Molar Refractivity: 142.1109 cm^3
• Polarizability: 55.501183 Å^3
• Polar Surface Area: 112.19 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds